Theoretical Study on Some Dipeptides in Gas Phase

In recent years, ab initio conformational or structural analysis of dipeptides has attracted many attentions as research interest. Many publications about dipeptides can be found in literature between 1999 and 2008, although there are only a few publications about this issue existing between 1979 and 1998. Especially, the attention has been attracted in 2006 and 2007.[1-3] Most of them are about neutral species not bipolar (zwitterions). Several researches have been performed in gas phase and some of them have been worked on solution. These studies are mainly classified in three parts: ab initio quantum mechanics, molecular dynamic simulation and mixed ab initio quantum mechanics/molecular modelling of systems (QM/MM).